2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C21H21F4N5O3 — CID 117073144

IUPAC2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)C1)c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FN5O.C2HF3O2/c20-14-3-1-2-12(8-14)18(21)19(26)25-7-6-16(11-25)23-15-4-5-17-13(9-15)10-22-24-17;3-2(4,5)1(6)7/h1-5,8-10,16,18,23H,6-7,11,21H2,(H,22,24);(H,6,7)
InChIKeySYUWLDWAVTZYAE-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.05
Rot. Bonds4

About 2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073144) has the molecular formula C21H21F4N5O3 and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID117073144
Molecular FormulaC21H21F4N5O3
Molecular Weight467.42 g/mol
Exact Mass467.16
IUPAC Name2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESNC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)C1)c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20FN5O.C2HF3O2/c20-14-3-1-2-12(8-14)18(21)19(26)25-7-6-16(11-25)23-15-4-5-17-13(9-15)10-22-24-17;3-2(4,5)1(6)7/h1-5,8-10,16,18,23H,6-7,11,21H2,(H,22,24);(H,6,7)
InChIKeySYUWLDWAVTZYAE-UHFFFAOYSA-N
XLogP3.05
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073145
(2R)-2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-phenylethanone
CID 117073044
2-amino-2-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073147
2-amino-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 117073155
2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 117073054
1-[2-amino-2-(3-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117073063
2-amino-1-[4-(1H-indazol-5-ylamino)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 117073159
(2R)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
CID 117073393
(2S)-2-amino-3-(4-bromophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]propan-1-one
CID 117073391
1-[2-amino-2-(4-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117073061
2-(4-bromophenyl)-2-hydroxy-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone
CID 117073106
(2R)-2-amino-3-(4-bromophenyl)-1-[4-(1H-indazol-6-ylamino)piperidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 117073430

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 117073144) is 2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is NC(C(=O)N1CCC(Nc2ccc3[nH]ncc3c2)C1)c1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SYUWLDWAVTZYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O.C2HF3O2/c20-14-3-1-2-12(8-14)18(21)19(26)25-7-6-16(11-25)23-15-4-5-17-13(9-15)10-22-24-17;3-2(4,5)1(6)7/h1-5,8-10,16,18,23H,6-7,11,21H2,(H,22,24);(H,6,7).
What are the key properties of 2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 467.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3-fluorophenyl)-1-[3-(1H-indazol-5-ylamino)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).